4-(1H-imidazol-5-yl)butyl N-[2-[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)amino]ethyl]carbamate

C24H28ClN5O2 — CID 71124210

IUPAC4-(1H-imidazol-5-yl)butyl N-[2-[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)amino]ethyl]carbamate
SMILESO=C(NCCNC1c2ccc(Cl)cc2CCc2cccnc21)OCCCCc1cnc[nH]1
InChIInChI=1S/C24H28ClN5O2/c25-19-8-9-21-18(14-19)7-6-17-4-3-10-27-22(17)23(21)28-11-12-29-24(31)32-13-2-1-5-20-15-26-16-30-20/h3-4,8-10,14-16,23,28H,1-2,5-7,11-13H2,(H,26,30)(H,29,31)
InChIKeyJOKYMTGGSZCUGE-UHFFFAOYSA-N
MW453.97 g/mol
LogP3.98
Rot. Bonds9

About 4-(1H-imidazol-5-yl)butyl N-[2-[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)amino]ethyl]carbamate

4-(1H-imidazol-5-yl)butyl N-[2-[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)amino]ethyl]carbamate (PubChem CID 71124210) has the molecular formula C24H28ClN5O2 and a molecular weight of 453.97 g/mol. Its IUPAC name is 4-(1H-imidazol-5-yl)butyl N-[2-[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)amino]ethyl]carbamate.

Molecular Properties

Compound Name4-(1H-imidazol-5-yl)butyl N-[2-[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)amino]ethyl]carbamate
PubChem CID71124210
Molecular FormulaC24H28ClN5O2
Molecular Weight453.97 g/mol
Exact Mass453.19
IUPAC Name4-(1H-imidazol-5-yl)butyl N-[2-[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)amino]ethyl]carbamate
SMILESO=C(NCCNC1c2ccc(Cl)cc2CCc2cccnc21)OCCCCc1cnc[nH]1
InChIInChI=1S/C24H28ClN5O2/c25-19-8-9-21-18(14-19)7-6-17-4-3-10-27-22(17)23(21)28-11-12-29-24(31)32-13-2-1-5-20-15-26-16-30-20/h3-4,8-10,14-16,23,28H,1-2,5-7,11-13H2,(H,26,30)(H,29,31)
InChIKeyJOKYMTGGSZCUGE-UHFFFAOYSA-N
XLogP3.98
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.97
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-(1H-imidazol-5-yl)butyl N-[2-[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)amino]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-imidazol-5-yl)butyl N-[2-[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)amino]ethyl]carbamate?
The IUPAC name of 4-(1H-imidazol-5-yl)butyl N-[2-[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)amino]ethyl]carbamate (CID 71124210) is 4-(1H-imidazol-5-yl)butyl N-[2-[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)amino]ethyl]carbamate.
What is the SMILES notation for 4-(1H-imidazol-5-yl)butyl N-[2-[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)amino]ethyl]carbamate?
The canonical SMILES for 4-(1H-imidazol-5-yl)butyl N-[2-[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)amino]ethyl]carbamate is O=C(NCCNC1c2ccc(Cl)cc2CCc2cccnc21)OCCCCc1cnc[nH]1.
What is the InChIKey of 4-(1H-imidazol-5-yl)butyl N-[2-[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)amino]ethyl]carbamate?
The InChIKey is JOKYMTGGSZCUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O2/c25-19-8-9-21-18(14-19)7-6-17-4-3-10-27-22(17)23(21)28-11-12-29-24(31)32-13-2-1-5-20-15-26-16-30-20/h3-4,8-10,14-16,23,28H,1-2,5-7,11-13H2,(H,26,30)(H,29,31).
What are the key properties of 4-(1H-imidazol-5-yl)butyl N-[2-[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)amino]ethyl]carbamate?
4-(1H-imidazol-5-yl)butyl N-[2-[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)amino]ethyl]carbamate has a molecular weight of 453.97 g/mol, XLogP of 3.98, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-imidazol-5-yl)butyl N-[2-[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)amino]ethyl]carbamate is sourced from PubChem (CID 71124210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).